Crystallography Open Database

Information card for entry 2100857

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Coordinates	2100857.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Formula	C22 H26
Calculated formula	C22 H26
SMILES	C1([C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@@H]1[C@@H]35)[C@H]24)C1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@@H]1[C@@H]35)[C@H]24.C1([C@H]2[C@@H]3C[C@H]4[C@@H]5C[C@@H]([C@H]1[C@H]35)[C@@H]24)C1[C@H]2[C@@H]3C[C@H]4[C@@H]5C[C@@H]([C@H]1[C@H]35)[C@@H]24
Title of publication	<i>meso</i>- and <small>D</small>,<small>L</small>-<i>D</i>~3~-trishomocubylidene-<i>D</i>~3~-trishomocubane oxides and <small>D</small>,<small>L</small>-bi-<i>D</i>~3~-trishomocubyl
Authors of publication	Watson, W. H.; Kashyap, R. P.; Krawiec, M.; Marchand, A. P.; Reddy, C. M.; Gadgil, V. R.
Journal of publication	Acta Crystallographica Section B
Year of publication	1992
Journal volume	48
Journal issue	5
Pages of publication	731 - 737
a	6.324 ± 0.001 Å
b	10.591 ± 0.002 Å
c	11.767 ± 0.003 Å
α	103.14 ± 0.02°
β	99.18 ± 0.02°
γ	95.67 ± 0.01°
Cell volume	750.1 ± 0.3 Å³
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2100857.cif
208360	2018-06-14	cif/ Updating space group information and adding the symmetry operation list in 156 entries.	2100857.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2100857.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2100857.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100857.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100857.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100857.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2100857.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2100857.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2100857.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2100857.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2100857.cif